Details of the Drug

General Information of Drug (ID: DMLG05U)

Drug Name
NSC-625987
Synonyms NSC 625987
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 271.3
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H13NO2S
IUPAC Name
1,4-dimethoxy-10H-acridine-9-thione
Canonical SMILES
COC1=C2C(=C(C=C1)OC)NC3=CC=CC=C3C2=S
InChI
InChI=1S/C15H13NO2S/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16-14/h3-8H,1-2H3,(H,16,19)
InChIKey
KFAKESMKRPNZTM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3004085
ChEBI ID
CHEBI:114175
CAS Number
141992-47-4
TTD ID
D0VD8B

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 4 (CDK4) TT0PG8F CDK4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Cyclin-dependent kinase 4 (CDK4) DTT CDK4 3.30E-72 0.65 2.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The p16 status of tumor cell lines identifies small molecule inhibitors specific for cyclin-dependent kinase 4. Clin Cancer Res. 1999 Dec;5(12):4279-86.